3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione

C20H22FN3O2 — CID 67800356

IUPAC3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione
SMILESCC(CF)CCc1ccc2c(c1)NC(=O)C(N)C(=O)N2c1ccccc1
InChIInChI=1S/C20H22FN3O2/c1-13(12-21)7-8-14-9-10-17-16(11-14)23-19(25)18(22)20(26)24(17)15-5-3-2-4-6-15/h2-6,9-11,13,18H,7-8,12,22H2,1H3,(H,23,25)
InChIKeyKPYBWYYHFWTOSK-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.17
Rot. Bonds5

About 3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione

3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione (PubChem CID 67800356) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione
PubChem CID67800356
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione
SMILESCC(CF)CCc1ccc2c(c1)NC(=O)C(N)C(=O)N2c1ccccc1
InChIInChI=1S/C20H22FN3O2/c1-13(12-21)7-8-14-9-10-17-16(11-14)23-19(25)18(22)20(26)24(17)15-5-3-2-4-6-15/h2-6,9-11,13,18H,7-8,12,22H2,1H3,(H,23,25)
InChIKeyKPYBWYYHFWTOSK-UHFFFAOYSA-N
XLogP3.17
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione (CID 67800356) is 3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione is CC(CF)CCc1ccc2c(c1)NC(=O)C(N)C(=O)N2c1ccccc1.
What is the InChIKey of 3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione?
The InChIKey is KPYBWYYHFWTOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-13(12-21)7-8-14-9-10-17-16(11-14)23-19(25)18(22)20(26)24(17)15-5-3-2-4-6-15/h2-6,9-11,13,18H,7-8,12,22H2,1H3,(H,23,25).
What are the key properties of 3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione?
3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione has a molecular weight of 355.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-(4-fluoro-3-methylbutyl)-1-phenyl-5H-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 67800356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).